2-[5-methyl-2-(propan-2-yl)phenoxy]-N-[(2-methyl-6-oxo-1,6-dihydropyrimidin-4-yl)methyl]propanamide

• ChemBase编号: 497289
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: [nH]1c(=O)cc(nc1C)CNC(=O)C(Oc1c(ccc(c1)C)C(C)C)C
• Canonical SMILES: Cc1ccc(c(c1)OC(C(=O)NCc1nc(C)[nH]c(=O)c1)C)C(C)C
• InChI: InChI=1S/C19H25N3O3/c1-11(2)16-7-6-12(3)8-17(16)25-13(4)19(24)20-10-15-9-18(23)22-14(5)21-15/h6-9,11,13H,10H2,1-5H3,(H,20,24)(H,21,22,23)
• InChIKey: LUMCLVAYHMMLOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-methyl-2-(propan-2-yl)phenoxy]-N-[(2-methyl-6-oxo-1,6-dihydropyrimidin-4-yl)methyl]propanamide
• IUPAC传统名: 2-(2-isopropyl-5-methylphenoxy)-N-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]propanamide
• 别名: 2-(2-isopropyl-5-methylphenoxy)-N-[(2-methyl-6-oxo-1,6-dihydropyrimidin-4-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 9.279296
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2020712
• LogD (pH = 7.4): 2.1970985
• Log P: 2.202142
• 摩尔折射率: 97.5018 cm^3
• 极化性: 36.970207 Å^3
• 极化表面积: 79.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.61
• LOG S: -3.08
• 极化表面积: 84.08 Å^2
• 可自由旋转的化学键: 6